InChI=1/C19H20O2/c1-3-15(2)17-11-7-8-12-18(17)21-19(20)14-13-16-9-5-4-6-10-16/h4-15H,3H2,1-2H3/b14-13+

Inherent Properties, Identifiers and References

ChemSpider ID:	4869721
Empirical Formula:	C₁₉H₂₀O₂
Molecular Weight:	280.3609
Nominal Mass:	280 Da
Average Mass:	280.3609 Da
Monoisotopic Mass:	280.14633 Da

Systematic Name:

(2-sec-butylphenyl) (E)-3-phenylprop-2-enoate

SMILES:

O=C(Oc1ccccc1C(C)CC)\C=C\c2ccccc2 Copy

InChI:

InChI=1/C19H20O2/c1-3-15(2)17-11-7-8-12-18(17)21-19(20)14-13-16-9-5-4-6-10-16/h4-15H,3H2,1-2H3/b14-13+ Copy

InChIKey:

NTIHIXPJDPMAQO-BUHFOSPRBJ

Std. InChI:

InChI=1S/C19H20O2/c1-3-15(2)17-11-7-8-12-18(17)21-19(20)14-13-16-9-5-4-6-10-16/h4-15H,3H2,1-2H3/b14-13+ Copy

Std. InChIKey:

NTIHIXPJDPMAQO-BUHFOSPRSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	5.94	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.94	ACD/LogD (pH 7.4):	5.94
ACD/BCF (pH 5.5):	19364.89	ACD/BCF (pH 7.4):	19364.89
ACD/KOC (pH 5.5):	40759.79	ACD/KOC (pH 7.4):	40759.79
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.579	Molar Refractivity:	87.23 cm³
Molar Volume:	262.5 cm³	Polarizability:	34.58 10^-24cm³
Surface Tension:	40.4 dyne/cm	Density:	1.068 g/cm³
Flash Point:	175.9 °C	Enthalpy of Vaporization:	66.98 kJ/mol
Boiling Point:	416.5 °C at 760 mmHg	Vapour Pressure:	3.8E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.41E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3075
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.735E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -3.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9710
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3486
   Biowin6 (MITI Non-Linear Model):   0.2222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0057
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00455 Pa (3.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00066 
       Octanol/air (Koa) model:  0.000504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.0387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8406 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.5006 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.450 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.075 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.489E+004
      Log Koc:  4.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.224E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.521  days   
  Kb Half-Life at pH 7:       1.794  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.551 (BCF = 3556)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      249.9  hours   (10.41 days)
    Half-Life from Model Lake :       2867  hours   (119.4 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           6.64         1000       
   Water     7.04            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  46.8            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

SimBioSys LASSO